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2.0062 1.9891 3.0252 0.2443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341E21100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 123.614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18338778092583244320 10290309 65 18267038179664049275 11062273 23 18341906237181367062 11136131 41 18117271455357694707 11607047 74 17764576634937947005 11991303 11 18407759222832129196 12608794 3 18198080234081190897 12788726 201 18189350128572202946 13140716 1 17982751949547745062 13165054 49 17841681253282190710 14784336 7 17334778582922105822 15200665 1 18335431144781128132 15444296 8 18194395821707623842 15775530 1 17771657605806424510 16993438 75 18343012337246407359 19304144 158 17897439485762543493 19319366 153 18125429814328992141 20642791 105 18410853300034386548 21133410 221 17557676313417664064 21304303 282 18410844456680926071 23929065 36 18270384118359522196 3886686 26 18266737975290145554 4149490 64 17827646842790996665 4366758 6 18265040350057185700 4409770 3 18409452513909928073 504843 32 18335417945951099293 5080951 261 17703782661073915150 57527295 17 17913749654413416405 59444896 2 17898258690121486315 6058803 2 17896325886636053812 6695519 79 18053688909736491393 9961470 85 18339920390944657286 9981440 41 18336549296556296265 9982175 41 18341043091317194136 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 748.34 13.15 8.87 2.17 23.55 12.54 -0.42 -16.94 -0.9 -16.74 -0.71 0.87 0.04 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1592.202 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 422 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 11 21 6 23 19 26 27 7 18 25 22 10 14 8 12 4 3 20 2 28 13 17 5 16 15 24 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.4 18 0.28 2 -0.5 23 0.54 24 0.3 25 0.3 26 0.27 27 0.27 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.17 32 0.14 34 0.14 35 0.27 36 -0.15 37 -0.15 38 -0.29 4 -0.57 44 0.15 5 -0.6 6 -0.62 64 0.15 65 0.15 7 -0.66 70 0.4 76 0.15 77 0.15 78 0.15 8 -0.81 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 8 cation 4 14 20 21 22 hydrophobe 5 31 32 33 34 38 rings 5 5 9 10 11 12 rings 6 19 28 29 30 36 37 rings 6 6 10 12 15 16 17 rings 6 7 8 24 25 26 27 rings 38 2 2 0 0 0 0 0 1 1